| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2268931
Max Phase: Preclinical
Molecular Formula: C15H17ClFN3OS2
Molecular Weight: 373.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cc(/N=c2\sc(=S)n3n2CCCC3)c(F)cc1Cl
Standard InChI: InChI=1S/C15H17ClFN3OS2/c1-9(2)21-13-8-12(11(17)7-10(13)16)18-14-19-5-3-4-6-20(19)15(22)23-14/h7-9H,3-6H2,1-2H3/b18-14-
Standard InChI Key: QQLUVEFGXDYNNA-JXAWBTAJSA-N
Associated Targets(non-human)
Protoporphyrinogen IX oxidase 122 Activities
Protoporphyrinogen IX oxidase 24 Activities
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Scenedesmus acutus 534 Activities
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Echinochloa esculenta 317 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 373.91 | Molecular Weight (Monoisotopic): 373.0486 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.57 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.53 |
References
| 1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones, 20 (1): [10.1584/jpestics.20.41] |
Source
Source(1):